USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 216 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 539 CYS SG : rot 106:sc= 1.37 USER MOD Set 1.2: A 544 CYS SG : rot -38:sc= -1.39 USER MOD Set 1.3: A 557 HIS : no HE2:sc= -2.04 K(o=-3.7,f=-17!) USER MOD Set 1.4: A 561 HIS : no HE2:sc= -1.67 K(o=-3.7,f=-8.2!) USER MOD Set 2.1: A 537 HIS : no HD1:sc= -0.395 K(o=-0.38,f=-0.96) USER MOD Set 2.2: A 551 THR OG1 : rot 180:sc= 0.0137 USER MOD Single : A 536 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 540 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.48) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 546 LYS NZ :NH3+ 160:sc= -0.017 (180deg=-0.2) USER MOD Single : A 548 TYR OH : rot 69:sc= -1.92! USER MOD Single : A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= -0.0739 X(o=-0.074,f=0) USER MOD Single : A 562 THR OG1 : rot -44:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -4.272 -5.046 -6.423 1.00 0.00 N ATOM 120 CA GLN A 536 -4.105 -3.668 -5.978 1.00 0.00 C ATOM 121 C GLN A 536 -3.258 -3.604 -4.711 1.00 0.00 C ATOM 122 O GLN A 536 -3.288 -4.517 -3.886 1.00 0.00 O ATOM 123 CB GLN A 536 -5.470 -3.023 -5.727 1.00 0.00 C ATOM 124 CG GLN A 536 -6.039 -2.310 -6.943 1.00 0.00 C ATOM 125 CD GLN A 536 -7.139 -1.331 -6.582 1.00 0.00 C ATOM 126 OE1 GLN A 536 -6.954 -0.116 -6.657 1.00 0.00 O ATOM 127 NE2 GLN A 536 -8.293 -1.857 -6.188 1.00 0.00 N ATOM 0 HA GLN A 536 -3.590 -3.118 -6.765 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -6.172 -3.792 -5.406 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -5.381 -2.310 -4.907 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -5.238 -1.778 -7.456 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -6.430 -3.049 -7.643 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -8.402 -2.870 -6.141 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -9.070 -1.248 -5.933 1.00 0.00 H new ATOM 136 N HIS A 537 -2.504 -2.519 -4.563 1.00 0.00 N ATOM 137 CA HIS A 537 -1.649 -2.335 -3.396 1.00 0.00 C ATOM 138 C HIS A 537 -2.238 -1.295 -2.448 1.00 0.00 C ATOM 139 O HIS A 537 -2.430 -0.138 -2.821 1.00 0.00 O ATOM 140 CB HIS A 537 -0.245 -1.909 -3.830 1.00 0.00 C ATOM 141 CG HIS A 537 0.567 -3.028 -4.405 1.00 0.00 C ATOM 142 ND1 HIS A 537 0.033 -4.074 -5.123 1.00 0.00 N ATOM 143 CD2 HIS A 537 1.905 -3.253 -4.355 1.00 0.00 C ATOM 144 CE1 HIS A 537 1.039 -4.884 -5.479 1.00 0.00 C ATOM 145 NE2 HIS A 537 2.196 -4.430 -5.038 1.00 0.00 N ATOM 0 H HIS A 537 -2.468 -1.754 -5.237 1.00 0.00 H new ATOM 0 HA HIS A 537 -1.587 -3.287 -2.868 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -0.328 -1.113 -4.570 1.00 0.00 H new ATOM 0 HB3 HIS A 537 0.282 -1.492 -2.971 1.00 0.00 H new ATOM 0 HD2 HIS A 537 2.628 -2.619 -3.863 1.00 0.00 H new ATOM 0 HE1 HIS A 537 0.918 -5.791 -6.053 1.00 0.00 H new ATOM 0 HE2 HIS A 537 3.114 -4.854 -5.170 1.00 0.00 H new ATOM 153 N ILE A 538 -2.524 -1.715 -1.220 1.00 0.00 N ATOM 154 CA ILE A 538 -3.092 -0.820 -0.220 1.00 0.00 C ATOM 155 C ILE A 538 -2.330 -0.912 1.098 1.00 0.00 C ATOM 156 O ILE A 538 -1.663 -1.910 1.372 1.00 0.00 O ATOM 157 CB ILE A 538 -4.578 -1.137 0.035 1.00 0.00 C ATOM 158 CG1 ILE A 538 -5.337 -1.233 -1.290 1.00 0.00 C ATOM 159 CG2 ILE A 538 -5.199 -0.077 0.933 1.00 0.00 C ATOM 160 CD1 ILE A 538 -5.386 0.072 -2.055 1.00 0.00 C ATOM 0 H ILE A 538 -2.372 -2.669 -0.894 1.00 0.00 H new ATOM 0 HA ILE A 538 -3.006 0.192 -0.615 1.00 0.00 H new ATOM 0 HB ILE A 538 -4.647 -2.100 0.541 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -4.867 -1.993 -1.914 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -6.355 -1.567 -1.093 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.249 -0.315 1.104 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -4.672 -0.054 1.887 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -5.121 0.898 0.452 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -5.939 -0.071 -2.983 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -5.883 0.830 -1.450 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -4.371 0.398 -2.284 1.00 0.00 H new ATOM 172 N CYS A 539 -2.434 0.134 1.911 1.00 0.00 N ATOM 173 CA CYS A 539 -1.753 0.170 3.201 1.00 0.00 C ATOM 174 C CYS A 539 -2.333 -0.871 4.151 1.00 0.00 C ATOM 175 O CYS A 539 -3.460 -0.734 4.625 1.00 0.00 O ATOM 176 CB CYS A 539 -1.868 1.562 3.826 1.00 0.00 C ATOM 177 SG CYS A 539 -0.530 1.968 4.972 1.00 0.00 S ATOM 0 H CYS A 539 -2.983 0.968 1.700 1.00 0.00 H new ATOM 0 HA CYS A 539 -0.701 -0.060 3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -1.888 2.306 3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.819 1.634 4.354 1.00 0.00 H new ATOM 0 HG CYS A 539 0.277 2.820 4.413 1.00 0.00 H new ATOM 182 N HIS A 540 -1.553 -1.911 4.430 1.00 0.00 N ATOM 183 CA HIS A 540 -1.989 -2.973 5.329 1.00 0.00 C ATOM 184 C HIS A 540 -2.351 -2.406 6.699 1.00 0.00 C ATOM 185 O HIS A 540 -3.176 -2.969 7.418 1.00 0.00 O ATOM 186 CB HIS A 540 -0.892 -4.031 5.472 1.00 0.00 C ATOM 187 CG HIS A 540 -1.236 -5.343 4.836 1.00 0.00 C ATOM 188 ND1 HIS A 540 -2.521 -5.825 4.717 1.00 0.00 N ATOM 189 CD2 HIS A 540 -0.430 -6.282 4.278 1.00 0.00 C ATOM 190 CE1 HIS A 540 -2.457 -7.015 4.105 1.00 0.00 C ATOM 191 NE2 HIS A 540 -1.211 -7.338 3.817 1.00 0.00 N ATOM 0 H HIS A 540 -0.617 -2.040 4.047 1.00 0.00 H new ATOM 0 HA HIS A 540 -2.877 -3.439 4.902 1.00 0.00 H new ATOM 0 HB2 HIS A 540 0.027 -3.651 5.027 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -0.690 -4.192 6.531 1.00 0.00 H new ATOM 0 HD2 HIS A 540 0.646 -6.220 4.204 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -3.315 -7.630 3.877 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -0.887 -8.186 3.352 1.00 0.00 H new ATOM 199 N ILE A 541 -1.727 -1.286 7.052 1.00 0.00 N ATOM 200 CA ILE A 541 -1.978 -0.639 8.333 1.00 0.00 C ATOM 201 C ILE A 541 -3.222 0.242 8.270 1.00 0.00 C ATOM 202 O ILE A 541 -3.515 0.849 7.240 1.00 0.00 O ATOM 203 CB ILE A 541 -0.775 0.220 8.769 1.00 0.00 C ATOM 204 CG1 ILE A 541 0.508 -0.612 8.752 1.00 0.00 C ATOM 205 CG2 ILE A 541 -1.014 0.809 10.151 1.00 0.00 C ATOM 206 CD1 ILE A 541 1.700 0.125 8.181 1.00 0.00 C ATOM 0 H ILE A 541 -1.042 -0.808 6.466 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.136 -1.431 9.065 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.661 1.042 8.062 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.740 -0.928 9.769 1.00 0.00 H new ATOM 0 HG13 ILE A 541 0.337 -1.517 8.168 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -0.155 1.413 10.443 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -1.906 1.434 10.131 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -1.152 0.003 10.871 1.00 0.00 H new ATOM 0 HD11 ILE A 541 2.574 -0.526 8.201 1.00 0.00 H new ATOM 0 HD12 ILE A 541 1.488 0.418 7.153 1.00 0.00 H new ATOM 0 HD13 ILE A 541 1.898 1.015 8.778 1.00 0.00 H new ATOM 218 N GLN A 542 -3.950 0.309 9.381 1.00 0.00 N ATOM 219 CA GLN A 542 -5.158 1.114 9.455 1.00 0.00 C ATOM 220 C GLN A 542 -4.817 2.593 9.627 1.00 0.00 C ATOM 221 O GLN A 542 -5.184 3.215 10.624 1.00 0.00 O ATOM 222 CB GLN A 542 -6.042 0.639 10.611 1.00 0.00 C ATOM 223 CG GLN A 542 -7.528 0.676 10.295 1.00 0.00 C ATOM 224 CD GLN A 542 -8.386 0.786 11.540 1.00 0.00 C ATOM 225 OE1 GLN A 542 -8.643 1.883 12.037 1.00 0.00 O ATOM 226 NE2 GLN A 542 -8.835 -0.354 12.052 1.00 0.00 N ATOM 0 H GLN A 542 -3.721 -0.187 10.242 1.00 0.00 H new ATOM 0 HA GLN A 542 -5.704 0.995 8.519 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -5.761 -0.380 10.877 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -5.849 1.262 11.485 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -7.735 1.522 9.639 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -7.802 -0.226 9.748 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -8.598 -1.241 11.608 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -9.417 -0.343 12.889 1.00 0.00 H new ATOM 235 N GLY A 543 -4.111 3.150 8.647 1.00 0.00 N ATOM 236 CA GLY A 543 -3.732 4.549 8.711 1.00 0.00 C ATOM 237 C GLY A 543 -4.213 5.336 7.508 1.00 0.00 C ATOM 238 O GLY A 543 -5.173 6.101 7.602 1.00 0.00 O ATOM 0 H GLY A 543 -3.795 2.658 7.811 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -4.142 4.992 9.619 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -2.647 4.625 8.781 1.00 0.00 H new ATOM 242 N CYS A 544 -3.546 5.149 6.373 1.00 0.00 N ATOM 243 CA CYS A 544 -3.912 5.848 5.147 1.00 0.00 C ATOM 244 C CYS A 544 -4.566 4.895 4.150 1.00 0.00 C ATOM 245 O CYS A 544 -4.908 3.762 4.490 1.00 0.00 O ATOM 246 CB CYS A 544 -2.678 6.505 4.519 1.00 0.00 C ATOM 247 SG CYS A 544 -1.511 5.344 3.770 1.00 0.00 S ATOM 0 H CYS A 544 -2.749 4.519 6.277 1.00 0.00 H new ATOM 0 HA CYS A 544 -4.634 6.624 5.402 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -3.006 7.213 3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -2.158 7.080 5.285 1.00 0.00 H new ATOM 0 HG CYS A 544 -1.442 4.268 4.497 1.00 0.00 H new ATOM 252 N GLY A 545 -4.734 5.362 2.918 1.00 0.00 N ATOM 253 CA GLY A 545 -5.343 4.541 1.888 1.00 0.00 C ATOM 254 C GLY A 545 -4.755 4.805 0.517 1.00 0.00 C ATOM 255 O GLY A 545 -5.458 4.740 -0.491 1.00 0.00 O ATOM 0 H GLY A 545 -4.459 6.296 2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.211 3.489 2.141 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.416 4.731 1.863 1.00 0.00 H new ATOM 259 N LYS A 546 -3.461 5.108 0.480 1.00 0.00 N ATOM 260 CA LYS A 546 -2.776 5.385 -0.777 1.00 0.00 C ATOM 261 C LYS A 546 -2.593 4.108 -1.591 1.00 0.00 C ATOM 262 O LYS A 546 -3.126 3.056 -1.241 1.00 0.00 O ATOM 263 CB LYS A 546 -1.417 6.035 -0.507 1.00 0.00 C ATOM 264 CG LYS A 546 -0.433 5.118 0.201 1.00 0.00 C ATOM 265 CD LYS A 546 0.846 5.852 0.574 1.00 0.00 C ATOM 266 CE LYS A 546 0.565 7.047 1.473 1.00 0.00 C ATOM 267 NZ LYS A 546 0.605 8.331 0.720 1.00 0.00 N ATOM 0 H LYS A 546 -2.866 5.168 1.306 1.00 0.00 H new ATOM 0 HA LYS A 546 -3.392 6.074 -1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -0.984 6.357 -1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -1.565 6.930 0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -0.896 4.712 1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -0.193 4.273 -0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 546 1.525 5.166 1.081 1.00 0.00 H new ATOM 0 HD3 LYS A 546 1.350 6.188 -0.332 1.00 0.00 H new ATOM 0 HE2 LYS A 546 -0.414 6.929 1.938 1.00 0.00 H new ATOM 0 HE3 LYS A 546 1.299 7.076 2.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 0.093 9.062 1.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 1.594 8.626 0.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 0.156 8.203 -0.209 1.00 0.00 H new ATOM 281 N VAL A 547 -1.835 4.209 -2.678 1.00 0.00 N ATOM 282 CA VAL A 547 -1.582 3.063 -3.541 1.00 0.00 C ATOM 283 C VAL A 547 -0.195 3.144 -4.169 1.00 0.00 C ATOM 284 O VAL A 547 0.363 4.230 -4.328 1.00 0.00 O ATOM 285 CB VAL A 547 -2.634 2.960 -4.661 1.00 0.00 C ATOM 286 CG1 VAL A 547 -2.473 1.658 -5.431 1.00 0.00 C ATOM 287 CG2 VAL A 547 -4.038 3.079 -4.087 1.00 0.00 C ATOM 0 H VAL A 547 -1.386 5.073 -2.981 1.00 0.00 H new ATOM 0 HA VAL A 547 -1.643 2.175 -2.913 1.00 0.00 H new ATOM 0 HB VAL A 547 -2.479 3.785 -5.356 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -3.226 1.605 -6.218 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -1.479 1.619 -5.877 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -2.599 0.815 -4.751 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -4.768 3.004 -4.893 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -4.207 2.277 -3.369 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -4.147 4.042 -3.588 1.00 0.00 H new ATOM 297 N TYR A 548 0.357 1.988 -4.526 1.00 0.00 N ATOM 298 CA TYR A 548 1.681 1.930 -5.138 1.00 0.00 C ATOM 299 C TYR A 548 1.750 0.819 -6.181 1.00 0.00 C ATOM 300 O TYR A 548 0.994 -0.151 -6.122 1.00 0.00 O ATOM 301 CB TYR A 548 2.763 1.715 -4.074 1.00 0.00 C ATOM 302 CG TYR A 548 2.292 0.939 -2.863 1.00 0.00 C ATOM 303 CD1 TYR A 548 1.440 1.518 -1.931 1.00 0.00 C ATOM 304 CD2 TYR A 548 2.700 -0.372 -2.652 1.00 0.00 C ATOM 305 CE1 TYR A 548 1.008 0.814 -0.823 1.00 0.00 C ATOM 306 CE2 TYR A 548 2.272 -1.084 -1.547 1.00 0.00 C ATOM 307 CZ TYR A 548 1.427 -0.487 -0.636 1.00 0.00 C ATOM 308 OH TYR A 548 1.000 -1.192 0.465 1.00 0.00 O ATOM 0 H TYR A 548 -0.091 1.080 -4.402 1.00 0.00 H new ATOM 0 HA TYR A 548 1.860 2.884 -5.633 1.00 0.00 H new ATOM 0 HB2 TYR A 548 3.603 1.187 -4.526 1.00 0.00 H new ATOM 0 HB3 TYR A 548 3.135 2.686 -3.748 1.00 0.00 H new ATOM 0 HD1 TYR A 548 1.109 2.536 -2.075 1.00 0.00 H new ATOM 0 HD2 TYR A 548 3.363 -0.843 -3.363 1.00 0.00 H new ATOM 0 HE1 TYR A 548 0.346 1.280 -0.108 1.00 0.00 H new ATOM 0 HE2 TYR A 548 2.598 -2.103 -1.398 1.00 0.00 H new ATOM 0 HH TYR A 548 0.043 -1.384 0.380 1.00 0.00 H new ATOM 318 N GLY A 549 2.658 0.973 -7.139 1.00 0.00 N ATOM 319 CA GLY A 549 2.808 -0.018 -8.188 1.00 0.00 C ATOM 320 C GLY A 549 3.271 -1.364 -7.664 1.00 0.00 C ATOM 321 O GLY A 549 2.538 -2.351 -7.736 1.00 0.00 O ATOM 0 H GLY A 549 3.294 1.768 -7.207 1.00 0.00 H new ATOM 0 HA2 GLY A 549 1.855 -0.142 -8.703 1.00 0.00 H new ATOM 0 HA3 GLY A 549 3.524 0.346 -8.925 1.00 0.00 H new ATOM 325 N LYS A 550 4.493 -1.408 -7.142 1.00 0.00 N ATOM 326 CA LYS A 550 5.053 -2.647 -6.613 1.00 0.00 C ATOM 327 C LYS A 550 5.210 -2.580 -5.097 1.00 0.00 C ATOM 328 O LYS A 550 5.162 -1.503 -4.503 1.00 0.00 O ATOM 329 CB LYS A 550 6.407 -2.938 -7.264 1.00 0.00 C ATOM 330 CG LYS A 550 6.635 -4.414 -7.559 1.00 0.00 C ATOM 331 CD LYS A 550 6.800 -4.672 -9.050 1.00 0.00 C ATOM 332 CE LYS A 550 5.602 -5.412 -9.625 1.00 0.00 C ATOM 333 NZ LYS A 550 5.580 -5.362 -11.113 1.00 0.00 N ATOM 0 H LYS A 550 5.114 -0.601 -7.074 1.00 0.00 H new ATOM 0 HA LYS A 550 4.360 -3.454 -6.849 1.00 0.00 H new ATOM 0 HB2 LYS A 550 6.483 -2.374 -8.194 1.00 0.00 H new ATOM 0 HB3 LYS A 550 7.201 -2.580 -6.608 1.00 0.00 H new ATOM 0 HG2 LYS A 550 7.524 -4.758 -7.030 1.00 0.00 H new ATOM 0 HG3 LYS A 550 5.794 -4.995 -7.180 1.00 0.00 H new ATOM 0 HD2 LYS A 550 6.928 -3.724 -9.572 1.00 0.00 H new ATOM 0 HD3 LYS A 550 7.705 -5.255 -9.221 1.00 0.00 H new ATOM 0 HE2 LYS A 550 5.626 -6.451 -9.297 1.00 0.00 H new ATOM 0 HE3 LYS A 550 4.683 -4.975 -9.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 4.748 -5.878 -11.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 5.532 -4.372 -11.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 6.445 -5.802 -11.488 1.00 0.00 H new ATOM 347 N THR A 551 5.398 -3.741 -4.478 1.00 0.00 N ATOM 348 CA THR A 551 5.563 -3.824 -3.031 1.00 0.00 C ATOM 349 C THR A 551 6.792 -3.045 -2.572 1.00 0.00 C ATOM 350 O THR A 551 6.856 -2.588 -1.430 1.00 0.00 O ATOM 351 CB THR A 551 5.680 -5.286 -2.595 1.00 0.00 C ATOM 352 OG1 THR A 551 4.784 -6.101 -3.330 1.00 0.00 O ATOM 353 CG2 THR A 551 5.392 -5.497 -1.124 1.00 0.00 C ATOM 0 H THR A 551 5.440 -4.640 -4.958 1.00 0.00 H new ATOM 0 HA THR A 551 4.683 -3.380 -2.566 1.00 0.00 H new ATOM 0 HB THR A 551 6.716 -5.564 -2.789 1.00 0.00 H new ATOM 0 HG1 THR A 551 4.874 -7.032 -3.038 1.00 0.00 H new ATOM 0 HG21 THR A 551 5.492 -6.555 -0.882 1.00 0.00 H new ATOM 0 HG22 THR A 551 6.099 -4.920 -0.528 1.00 0.00 H new ATOM 0 HG23 THR A 551 4.377 -5.169 -0.901 1.00 0.00 H new ATOM 361 N SER A 552 7.766 -2.894 -3.464 1.00 0.00 N ATOM 362 CA SER A 552 8.990 -2.167 -3.142 1.00 0.00 C ATOM 363 C SER A 552 8.670 -0.763 -2.640 1.00 0.00 C ATOM 364 O SER A 552 9.428 -0.182 -1.863 1.00 0.00 O ATOM 365 CB SER A 552 9.900 -2.087 -4.369 1.00 0.00 C ATOM 366 OG SER A 552 11.244 -1.845 -3.992 1.00 0.00 O ATOM 0 H SER A 552 7.732 -3.264 -4.414 1.00 0.00 H new ATOM 0 HA SER A 552 9.508 -2.709 -2.350 1.00 0.00 H new ATOM 0 HB2 SER A 552 9.839 -3.018 -4.932 1.00 0.00 H new ATOM 0 HB3 SER A 552 9.556 -1.292 -5.030 1.00 0.00 H new ATOM 0 HG SER A 552 11.806 -1.800 -4.794 1.00 0.00 H new ATOM 372 N HIS A 553 7.537 -0.226 -3.082 1.00 0.00 N ATOM 373 CA HIS A 553 7.113 1.106 -2.672 1.00 0.00 C ATOM 374 C HIS A 553 6.574 1.084 -1.246 1.00 0.00 C ATOM 375 O HIS A 553 6.646 2.083 -0.529 1.00 0.00 O ATOM 376 CB HIS A 553 6.044 1.641 -3.626 1.00 0.00 C ATOM 377 CG HIS A 553 6.604 2.412 -4.782 1.00 0.00 C ATOM 378 ND1 HIS A 553 6.299 2.150 -6.099 1.00 0.00 N ATOM 379 CD2 HIS A 553 7.469 3.458 -4.798 1.00 0.00 C ATOM 380 CE1 HIS A 553 6.972 3.024 -6.858 1.00 0.00 C ATOM 381 NE2 HIS A 553 7.697 3.841 -6.117 1.00 0.00 N ATOM 0 H HIS A 553 6.897 -0.694 -3.724 1.00 0.00 H new ATOM 0 HA HIS A 553 7.980 1.765 -2.706 1.00 0.00 H new ATOM 0 HB2 HIS A 553 5.458 0.805 -4.007 1.00 0.00 H new ATOM 0 HB3 HIS A 553 5.360 2.282 -3.070 1.00 0.00 H new ATOM 0 HD2 HIS A 553 7.910 3.919 -3.927 1.00 0.00 H new ATOM 0 HE1 HIS A 553 6.927 3.056 -7.937 1.00 0.00 H new ATOM 0 HE2 HIS A 553 8.300 4.597 -6.443 1.00 0.00 H new ATOM 389 N LEU A 554 6.036 -0.063 -0.838 1.00 0.00 N ATOM 390 CA LEU A 554 5.489 -0.216 0.506 1.00 0.00 C ATOM 391 C LEU A 554 6.546 0.109 1.556 1.00 0.00 C ATOM 392 O LEU A 554 6.262 0.767 2.556 1.00 0.00 O ATOM 393 CB LEU A 554 4.970 -1.642 0.710 1.00 0.00 C ATOM 394 CG LEU A 554 4.431 -1.941 2.110 1.00 0.00 C ATOM 395 CD1 LEU A 554 3.374 -0.921 2.505 1.00 0.00 C ATOM 396 CD2 LEU A 554 3.862 -3.350 2.171 1.00 0.00 C ATOM 0 H LEU A 554 5.968 -0.899 -1.419 1.00 0.00 H new ATOM 0 HA LEU A 554 4.659 0.482 0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 554 4.179 -1.832 -0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 554 5.777 -2.341 0.491 1.00 0.00 H new ATOM 0 HG LEU A 554 5.256 -1.871 2.819 1.00 0.00 H new ATOM 0 HD11 LEU A 554 3.002 -1.150 3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 554 3.812 0.077 2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 554 2.549 -0.958 1.794 1.00 0.00 H new ATOM 0 HD21 LEU A 554 3.483 -3.546 3.174 1.00 0.00 H new ATOM 0 HD22 LEU A 554 3.049 -3.446 1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 554 4.645 -4.069 1.932 1.00 0.00 H new ATOM 408 N ARG A 555 7.768 -0.358 1.319 1.00 0.00 N ATOM 409 CA ARG A 555 8.872 -0.119 2.238 1.00 0.00 C ATOM 410 C ARG A 555 9.083 1.373 2.464 1.00 0.00 C ATOM 411 O ARG A 555 9.140 1.837 3.603 1.00 0.00 O ATOM 412 CB ARG A 555 10.155 -0.752 1.695 1.00 0.00 C ATOM 413 CG ARG A 555 10.785 -1.743 2.654 1.00 0.00 C ATOM 414 CD ARG A 555 12.050 -2.355 2.073 1.00 0.00 C ATOM 415 NE ARG A 555 13.085 -2.541 3.087 1.00 0.00 N ATOM 416 CZ ARG A 555 13.095 -3.545 3.960 1.00 0.00 C ATOM 417 NH1 ARG A 555 12.129 -4.455 3.947 1.00 0.00 N ATOM 418 NH2 ARG A 555 14.075 -3.641 4.849 1.00 0.00 N ATOM 0 H ARG A 555 8.018 -0.906 0.495 1.00 0.00 H new ATOM 0 HA ARG A 555 8.622 -0.578 3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 555 9.933 -1.257 0.755 1.00 0.00 H new ATOM 0 HB3 ARG A 555 10.875 0.036 1.472 1.00 0.00 H new ATOM 0 HG2 ARG A 555 11.020 -1.242 3.593 1.00 0.00 H new ATOM 0 HG3 ARG A 555 10.070 -2.533 2.884 1.00 0.00 H new ATOM 0 HD2 ARG A 555 11.811 -3.316 1.618 1.00 0.00 H new ATOM 0 HD3 ARG A 555 12.432 -1.713 1.279 1.00 0.00 H new ATOM 0 HE ARG A 555 13.844 -1.861 3.128 1.00 0.00 H new ATOM 0 HH11 ARG A 555 11.373 -4.387 3.265 1.00 0.00 H new ATOM 0 HH12 ARG A 555 12.142 -5.222 4.619 1.00 0.00 H new ATOM 0 HH21 ARG A 555 14.821 -2.945 4.863 1.00 0.00 H new ATOM 0 HH22 ARG A 555 14.083 -4.411 5.518 1.00 0.00 H new ATOM 432 N ALA A 556 9.197 2.121 1.372 1.00 0.00 N ATOM 433 CA ALA A 556 9.400 3.561 1.455 1.00 0.00 C ATOM 434 C ALA A 556 8.261 4.229 2.219 1.00 0.00 C ATOM 435 O ALA A 556 8.463 5.228 2.908 1.00 0.00 O ATOM 436 CB ALA A 556 9.527 4.158 0.062 1.00 0.00 C ATOM 0 H ALA A 556 9.152 1.754 0.421 1.00 0.00 H new ATOM 0 HA ALA A 556 10.326 3.744 2.000 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.678 5.235 0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.377 3.708 -0.450 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.616 3.960 -0.503 1.00 0.00 H new ATOM 442 N HIS A 557 7.064 3.666 2.090 1.00 0.00 N ATOM 443 CA HIS A 557 5.892 4.200 2.764 1.00 0.00 C ATOM 444 C HIS A 557 5.871 3.779 4.232 1.00 0.00 C ATOM 445 O HIS A 557 5.501 4.562 5.107 1.00 0.00 O ATOM 446 CB HIS A 557 4.614 3.729 2.061 1.00 0.00 C ATOM 447 CG HIS A 557 3.359 4.056 2.810 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.086 5.295 3.345 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.295 3.272 3.119 1.00 0.00 C ATOM 450 CE1 HIS A 557 1.893 5.227 3.952 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.371 4.021 3.843 1.00 0.00 N ATOM 0 H HIS A 557 6.883 2.838 1.523 1.00 0.00 H new ATOM 0 HA HIS A 557 5.939 5.288 2.720 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.565 4.184 1.072 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.668 2.650 1.913 1.00 0.00 H new ATOM 0 HD1 HIS A 557 3.685 6.118 3.289 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.183 2.233 2.847 1.00 0.00 H new ATOM 0 HE1 HIS A 557 1.421 6.052 4.464 1.00 0.00 H new ATOM 459 N LEU A 558 6.267 2.536 4.495 1.00 0.00 N ATOM 460 CA LEU A 558 6.288 2.014 5.856 1.00 0.00 C ATOM 461 C LEU A 558 7.243 2.815 6.735 1.00 0.00 C ATOM 462 O LEU A 558 6.926 3.137 7.880 1.00 0.00 O ATOM 463 CB LEU A 558 6.693 0.539 5.852 1.00 0.00 C ATOM 464 CG LEU A 558 6.049 -0.311 6.949 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.536 -0.319 6.798 1.00 0.00 C ATOM 466 CD2 LEU A 558 6.598 -1.729 6.915 1.00 0.00 C ATOM 0 H LEU A 558 6.577 1.874 3.784 1.00 0.00 H new ATOM 0 HA LEU A 558 5.283 2.107 6.268 1.00 0.00 H new ATOM 0 HB2 LEU A 558 6.437 0.110 4.883 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.776 0.475 5.952 1.00 0.00 H new ATOM 0 HG LEU A 558 6.295 0.129 7.915 1.00 0.00 H new ATOM 0 HD11 LEU A 558 4.095 -0.928 7.587 1.00 0.00 H new ATOM 0 HD12 LEU A 558 4.158 0.700 6.873 1.00 0.00 H new ATOM 0 HD13 LEU A 558 4.270 -0.735 5.826 1.00 0.00 H new ATOM 0 HD21 LEU A 558 6.129 -2.320 7.702 1.00 0.00 H new ATOM 0 HD22 LEU A 558 6.383 -2.179 5.946 1.00 0.00 H new ATOM 0 HD23 LEU A 558 7.676 -1.706 7.073 1.00 0.00 H new ATOM 478 N ARG A 559 8.414 3.134 6.192 1.00 0.00 N ATOM 479 CA ARG A 559 9.415 3.897 6.929 1.00 0.00 C ATOM 480 C ARG A 559 8.860 5.253 7.356 1.00 0.00 C ATOM 481 O ARG A 559 9.263 5.804 8.381 1.00 0.00 O ATOM 482 CB ARG A 559 10.671 4.091 6.078 1.00 0.00 C ATOM 483 CG ARG A 559 10.420 4.852 4.786 1.00 0.00 C ATOM 484 CD ARG A 559 11.685 5.526 4.282 1.00 0.00 C ATOM 485 NE ARG A 559 12.178 6.534 5.217 1.00 0.00 N ATOM 486 CZ ARG A 559 13.102 7.442 4.909 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.634 7.471 3.693 1.00 0.00 N ATOM 488 NH2 ARG A 559 13.494 8.324 5.818 1.00 0.00 N ATOM 0 H ARG A 559 8.693 2.876 5.245 1.00 0.00 H new ATOM 0 HA ARG A 559 9.677 3.333 7.824 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.418 4.625 6.665 1.00 0.00 H new ATOM 0 HB3 ARG A 559 11.092 3.114 5.839 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.044 4.167 4.026 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.647 5.603 4.949 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.457 4.774 4.120 1.00 0.00 H new ATOM 0 HD3 ARG A 559 11.487 5.993 3.317 1.00 0.00 H new ATOM 0 HE ARG A 559 11.792 6.543 6.161 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.335 6.796 2.989 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.341 8.169 3.462 1.00 0.00 H new ATOM 0 HH21 ARG A 559 13.088 8.307 6.753 1.00 0.00 H new ATOM 0 HH22 ARG A 559 14.202 9.019 5.582 1.00 0.00 H new ATOM 502 N TRP A 560 7.934 5.785 6.565 1.00 0.00 N ATOM 503 CA TRP A 560 7.324 7.075 6.863 1.00 0.00 C ATOM 504 C TRP A 560 6.387 6.968 8.063 1.00 0.00 C ATOM 505 O TRP A 560 6.233 7.918 8.830 1.00 0.00 O ATOM 506 CB TRP A 560 6.558 7.595 5.644 1.00 0.00 C ATOM 507 CG TRP A 560 7.285 8.676 4.905 1.00 0.00 C ATOM 508 CD1 TRP A 560 7.464 8.769 3.554 1.00 0.00 C ATOM 509 CD2 TRP A 560 7.932 9.819 5.475 1.00 0.00 C ATOM 510 NE1 TRP A 560 8.183 9.899 3.250 1.00 0.00 N ATOM 511 CE2 TRP A 560 8.482 10.561 4.412 1.00 0.00 C ATOM 512 CE3 TRP A 560 8.099 10.288 6.782 1.00 0.00 C ATOM 513 CZ2 TRP A 560 9.186 11.745 4.617 1.00 0.00 C ATOM 514 CZ3 TRP A 560 8.799 11.464 6.983 1.00 0.00 C ATOM 515 CH2 TRP A 560 9.334 12.181 5.905 1.00 0.00 C ATOM 0 H TRP A 560 7.590 5.342 5.713 1.00 0.00 H new ATOM 0 HA TRP A 560 8.120 7.779 7.108 1.00 0.00 H new ATOM 0 HB2 TRP A 560 6.365 6.766 4.964 1.00 0.00 H new ATOM 0 HB3 TRP A 560 5.588 7.974 5.967 1.00 0.00 H new ATOM 0 HD1 TRP A 560 7.094 8.058 2.830 1.00 0.00 H new ATOM 0 HE1 TRP A 560 8.451 10.197 2.312 1.00 0.00 H new ATOM 0 HE3 TRP A 560 7.689 9.742 7.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 9.601 12.299 3.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 8.935 11.836 7.988 1.00 0.00 H new ATOM 0 HH2 TRP A 560 9.874 13.097 6.095 1.00 0.00 H new ATOM 526 N HIS A 561 5.764 5.804 8.217 1.00 0.00 N ATOM 527 CA HIS A 561 4.843 5.571 9.323 1.00 0.00 C ATOM 528 C HIS A 561 5.600 5.384 10.633 1.00 0.00 C ATOM 529 O HIS A 561 5.098 5.721 11.705 1.00 0.00 O ATOM 530 CB HIS A 561 3.977 4.341 9.041 1.00 0.00 C ATOM 531 CG HIS A 561 2.735 4.647 8.264 1.00 0.00 C ATOM 532 ND1 HIS A 561 1.696 5.412 8.746 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.374 4.272 7.011 1.00 0.00 C ATOM 534 CE1 HIS A 561 0.756 5.475 7.794 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.119 4.801 6.720 1.00 0.00 N ATOM 0 H HIS A 561 5.880 5.008 7.590 1.00 0.00 H new ATOM 0 HA HIS A 561 4.201 6.446 9.418 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.568 3.609 8.491 1.00 0.00 H new ATOM 0 HB3 HIS A 561 3.698 3.879 9.988 1.00 0.00 H new ATOM 0 HD1 HIS A 561 1.651 5.852 9.665 1.00 0.00 H new ATOM 0 HD2 HIS A 561 2.966 3.661 6.345 1.00 0.00 H new ATOM 0 HE1 HIS A 561 -0.178 6.008 7.893 1.00 0.00 H new ATOM 543 N THR A 562 6.811 4.843 10.540 1.00 0.00 N ATOM 544 CA THR A 562 7.637 4.611 11.719 1.00 0.00 C ATOM 545 C THR A 562 8.650 5.737 11.908 1.00 0.00 C ATOM 546 O THR A 562 9.743 5.521 12.430 1.00 0.00 O ATOM 547 CB THR A 562 8.365 3.270 11.601 1.00 0.00 C ATOM 548 OG1 THR A 562 9.154 3.026 12.752 1.00 0.00 O ATOM 549 CG2 THR A 562 9.276 3.188 10.394 1.00 0.00 C ATOM 0 H THR A 562 7.242 4.557 9.661 1.00 0.00 H new ATOM 0 HA THR A 562 6.982 4.587 12.590 1.00 0.00 H new ATOM 0 HB THR A 562 7.579 2.522 11.494 1.00 0.00 H new ATOM 0 HG1 THR A 562 9.635 3.843 12.998 1.00 0.00 H new ATOM 0 HG21 THR A 562 9.761 2.212 10.370 1.00 0.00 H new ATOM 0 HG22 THR A 562 8.689 3.324 9.485 1.00 0.00 H new ATOM 0 HG23 THR A 562 10.034 3.969 10.457 1.00 0.00 H new